methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate

C14H19ClO4 — CID 144861679

IUPACmethyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1Cl)OC(C)(C)O
InChIInChI=1S/C14H19ClO4/c1-14(2,17)19-12(13(16)18-3)9-8-10-6-4-5-7-11(10)15/h4-7,12,17H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyNBMZGQISJFPYPW-LBPRGKRZSA-N
MW286.75 g/mol
LogP2.56
Rot. Bonds6

About methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate

methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate (PubChem CID 144861679) has the molecular formula C14H19ClO4 and a molecular weight of 286.75 g/mol. Its IUPAC name is methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
PubChem CID144861679
Molecular FormulaC14H19ClO4
Molecular Weight286.75 g/mol
Exact Mass286.10
IUPAC Namemethyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1Cl)OC(C)(C)O
InChIInChI=1S/C14H19ClO4/c1-14(2,17)19-12(13(16)18-3)9-8-10-6-4-5-7-11(10)15/h4-7,12,17H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyNBMZGQISJFPYPW-LBPRGKRZSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butan-1-ol
CID 144861800
methyl (2S)-4-(2-chlorophenyl)-2-(2,4-dichlorophenyl)butanoate
CID 125465921
3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82725506
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
tert-butyl N-[4-(2-chlorophenyl)-1-oxobutan-2-yl]carbamate
CID 84731009
methyl 2-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 78842701
methyl (2R)-2-(1-hydroxycyclopentyl)oxy-4-(2-methylphenyl)butanoate
CID 144861759
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
methyl (2R)-3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 93035184
methyl 2-chloro-3-[(2-chlorophenyl)methylamino]propanoate
CID 103491926
methyl 3-[(2-chlorophenyl)methylamino]-2-methylpropanoate
CID 43398429
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methoxy-2-methylpropanamide
CID 95767278

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate?
The IUPAC name of methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate (CID 144861679) is methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate.
What is the SMILES notation for methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate?
The canonical SMILES for methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate is COC(=O)[C@H](CCc1ccccc1Cl)OC(C)(C)O.
What is the InChIKey of methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate?
The InChIKey is NBMZGQISJFPYPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClO4/c1-14(2,17)19-12(13(16)18-3)9-8-10-6-4-5-7-11(10)15/h4-7,12,17H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate?
methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate has a molecular weight of 286.75 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butanoate is sourced from PubChem (CID 144861679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).